orthosulfamuron_CONF395_gas

Title:	orthosulfamuron_CONF395_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425913
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
orthosulfamuron_CONF395_gas
S	1.857960	0.268933	2.231758
O	1.689368	1.582787	2.799272
O	2.350356	-0.857339	2.967458
O	1.596622	1.560079	-1.366392
O	0.472806	-2.344519	1.247595
O	-5.304083	0.132767	-1.235068
O	-2.245614	3.244897	0.355316
N	2.806608	0.488303	0.895025
N	0.309099	-0.042322	-2.298781
N	0.326640	-0.087559	1.640314
N	-1.432769	-1.270611	0.706951
N	-3.365224	-0.574830	-0.265424
N	-1.834014	1.012868	0.574352
C	3.058946	-0.581216	0.007655
C	2.429363	-0.646939	-1.242133
C	1.411476	0.378353	-1.631033
C	3.987275	-1.547818	0.370772
C	2.837587	-1.627949	-2.143189
C	4.337115	-2.546771	-0.518520
C	3.783930	-2.572235	-1.790278
C	-0.584552	0.931202	-2.887338
C	-0.137267	-1.413546	-2.421513
C	-0.128896	-1.305086	1.213372
C	-2.237281	-0.224019	0.333129
C	-4.157865	0.417707	-0.642815
C	-2.626115	1.998782	0.165936
C	-3.839421	1.759006	-0.461308
C	-5.648054	-1.230027	-1.426118
C	-0.946189	3.492383	0.884813
H	2.558284	1.346003	0.406329
H	4.447248	-1.493519	1.346669
H	2.415545	-1.649483	-3.139493
H	5.066557	-3.290453	-0.227618
H	4.088923	-3.324296	-2.505070
H	-0.279964	0.718890	1.456307
H	-1.555659	0.928668	-2.387112
H	-0.750242	0.691927	-3.939947
H	-0.162541	1.927606	-2.817718
H	0.357432	-2.066543	-1.708856
H	-1.210324	-1.454010	-2.223413
H	0.025199	-1.806871	-3.428607
H	-4.489060	2.556744	-0.786856
H	-4.925563	-1.745737	-2.059584
H	-6.617803	-1.221362	-1.916351
H	-5.723700	-1.765316	-0.479370
H	-0.834204	3.101140	1.896583
H	-0.843937	4.573478	0.910404
H	-0.167975	3.071611	0.246251
H	-1.793063	-2.182120	0.468632

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N10	1.679831
S1	N8	1.653757
S1	O2	1.441079
S1	O3	1.432549
O4	C16	1.225067
O5	C23	1.201515
O6	C28	1.418458
O6	C25	1.321276
O7	C29	1.424823
O7	C26	1.316605
N8	C14	1.412434
N8	H30	1.017909
N9	C22	1.447260
N9	C21	1.446638
N9	C16	1.355762
N10	C23	1.368271
N10	H35	1.025762
N11	C23	1.399191
N11	C24	1.371983
N11	H49	1.008690
N12	C25	1.325079
N12	C24	1.324232
N13	C26	1.329005
N13	C24	1.323141
C14	C15	1.400951
C14	C17	1.388513
C15	C16	1.496182
C15	C18	1.393172
C17	C19	1.382438
C17	H31	1.080231
C18	C20	1.382674
C18	H32	1.082222
C19	C20	1.387094
C19	H33	1.081560
C20	H34	1.081455
C21	H36	1.092374
C21	H37	1.092104
C21	H38	1.084325
C22	H41	1.093315
C22	H40	1.091940
C22	H39	1.085823
C25	C27	1.390480
C26	C27	1.386737
C27	H42	1.079073
C28	H43	1.090518
C28	H45	1.090224
C28	H44	1.086654
C29	H48	1.091067
C29	H46	1.090546
C29	H47	1.086221

Total SCF energy

	Value	Units
Total Energy	-1799.98973843	Eh
Nuclear Repulsion	3332.28004562	Eh
Electronic Energy	-5132.26978405	Eh
One Electron Energy	-9092.27104705	Eh
Two Electron Energy	3960.00126300	Eh
Potential Energy	-3593.43017522	Eh
Kinetic Energy	1793.44043678	Eh
Virial Ratio	2.00365181
Dispersion correction	-0.034411185	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.83868	8.02073	-1.81794
y	-2.64540	2.05907	-0.58633
z	-19.49246	17.01503	-2.47744
μ [Debye]			7.95156

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1799.98973843	Eh
Final Single Point Energy	-1800.02414962
Nuclear Repulsion	3332.28004562	Eh
Dispersion correction	-0.034411185	Eh

Report data

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